Gaussian 09 GINC-KIMIK2028 CBGUSER 000231528 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.6623999999998 0 1 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22343.inp" -scrdir="/scratch/" chk=000231528.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 11 13 5 13 25 5 6 7 8 9 10 11 23 12 24 15 26 16 27 12 28 14 18 19 17 29 17 30 31 20 32 21 33 22 34 22 35 36 1.7248 1.214 1.4282 1.4131 1.0274 1.4205 1.4806 1.3993 1.4082 1.4034 1.403 1.3952 1.0917 1.3934 1.0982 1.3972 1.0895 1.3974 1.0894 1.3967 1.0912 1.4997 1.401 1.4008 1.3989 1.0893 1.3987 1.0892 1.0887 1.3978 1.0914 1.3976 1.0901 1.3989 1.0895 1.3993 1.0893 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 13 5 5 6 3 3 4 4 4 9 4 4 11 5 5 12 6 6 15 6 6 16 1 1 7 8 8 11 2 2 3 13 13 18 9 9 17 10 10 17 15 15 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 25 25 6 7 7 4 8 8 9 10 10 11 23 23 12 24 24 15 26 26 16 27 27 7 12 12 11 28 28 3 14 14 18 19 19 17 29 29 17 30 30 16 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 126.209 115.7747 118.0086 121.7393 119.5302 118.7305 118.247 121.9005 119.8518 120.0319 119.9542 120.0133 119.3909 120.0272 120.5817 120.2666 120.1351 119.5984 119.8275 119.8701 120.2998 119.8267 119.8628 120.3096 119.0207 119.1993 121.78 119.1804 120.2529 120.5667 123.0208 124.0736 112.9012 118.6248 120.7814 120.5593 120.1763 119.8441 119.9792 120.1804 119.8426 119.9766 119.9756 120.0068 120.0172 119.5634 120.0287 120.4056 119.5511 120.3708 120.074 120.0661 119.8631 120.0698 120.0844 119.8909 120.0244 120.1715 119.9189 119.909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 25 25 5 5 25 25 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 10 10 4 4 9 9 4 4 23 23 5 5 24 24 6 6 26 26 6 6 27 27 1 1 7 7 2 2 3 3 13 13 19 19 13 13 18 18 9 9 29 29 10 10 30 30 14 14 32 32 14 14 33 33 18 18 34 34 19 19 35 35 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 8 4 8 2 14 2 14 3 8 3 8 9 10 9 10 11 23 11 23 12 24 12 24 15 26 15 26 16 27 16 27 1 12 1 12 11 28 11 28 17 29 17 29 17 30 17 30 8 28 8 28 18 19 18 19 20 32 20 32 21 33 21 33 16 31 16 31 15 31 15 31 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36 179.1317 -1.1871 0.1674 179.8486 -1.3433 179.3906 177.6003 -1.6657 -0.4443 179.8678 179.5433 -0.1447 -81.9618 98.3123 98.0505 -81.6754 0.1243 -179.9962 -179.8877 -0.0083 -179.6089 0.4305 0.0673 -179.8933 -179.7722 -0.3421 -0.0466 179.3836 179.8011 0.1442 0.0752 -179.5817 179.9693 -0.0277 0.0905 -179.9064 0.0294 -179.9833 179.9902 -0.0225 -0.0619 179.7291 -179.4896 0.3014 0.0045 -179.7899 179.6598 -0.1346 179.9528 -0.0344 -0.0502 179.9625 -58.2396 119.6352 121.0175 -61.1078 178.6577 -0.7885 0.778 -178.6681 -178.3696 0.89 -0.536 178.7236 0.1416 179.9051 -179.6491 0.1144 -0.1128 -179.8763 179.6813 -0.0822 -0.4625 179.8989 178.9815 -0.6571 -0.0216 179.7789 -179.2834 0.5171 -0.089 -179.8205 179.5488 -0.1826 0.3331 -179.9355 -179.4672 0.2643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 196 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69138 LenC2= 11685 LenP2D= 37102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.44D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00471 0.00770 0.01369 0.01474 0.01695 0.01740 0.01818 0.01960 0.02001 0.02045 0.02068 0.02084 0.02088 0.02095 0.02099 0.02100 0.02102 0.02106 0.02107 0.02109 0.02110 0.02112 0.02113 0.02117 0.02123 0.02135 0.02143 0.02155 0.02179 0.02320 0.02717 0.04745 0.15654 0.15813 0.15900 0.15989 0.15996 0.15999 0.16000 0.16000 0.16000 0.16004 0.16010 0.16014 0.16044 0.16192 0.21394 0.21984 0.21995 0.22007 0.22025 0.22386 0.23211 0.23393 0.23637 0.24400 0.24580 0.24985 0.25012 0.25507 0.27270 0.30060 0.31021 0.33344 0.33926 0.34606 0.34667 0.34693 0.34715 0.34827 0.34866 0.34871 0.34886 0.34896 0.34900 0.34938 0.35013 0.35076 0.38070 0.41460 0.41556 0.41660 0.41792 0.41985 0.42421 0.42990 0.43469 0.43951 0.45165 0.45400 0.45531 0.45788 0.45827 0.45874 0.45992 0.46068 0.46325 0.46957 0.49175 0.54418 0.87180 RFO step: Lambda=-1.83342255D-08. 1 2 0.00119433 0.00000094 0.00000055 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.45028 2.40220 2.68405 2.63912 1.93391 2.71364 2.83009 2.67737 2.68583 2.69170 2.68722 2.65499 2.06708 2.66361 2.06200 2.67016 2.07227 2.66823 2.07112 2.65738 2.06658 2.85204 2.68188 2.68576 2.67203 2.07032 2.67301 2.07040 2.07004 2.66312 2.06878 2.66841 2.07348 2.67441 2.06988 2.67219 2.06997 2.07035 2.24744 2.00046 2.03502 2.13745 2.07335 2.07234 2.05879 2.13111 2.09263 2.11896 2.09800 2.06566 2.09730 2.08452 2.10087 2.10251 2.07459 2.10608 2.10781 2.08796 2.08636 2.10898 2.08001 2.09406 2.07739 2.08505 2.12071 2.07945 2.09762 2.10610 2.15421 2.11789 2.01091 2.03816 2.16641 2.07842 2.09885 2.08731 2.09693 2.09930 2.08897 2.09492 2.08571 2.09867 2.09877 2.10426 2.05866 2.12024 2.09939 2.11823 2.06490 2.09599 2.09196 2.09523 2.09822 2.08943 2.09548 2.08992 2.09794 2.09529 3.10174 -0.07889 -0.01381 3.08874 -0.06491 3.09667 3.05021 -0.07140 -0.05900 3.12074 3.07163 -0.03181 -0.95116 2.22739 2.20138 -0.90325 0.02317 3.13122 -3.12897 -0.02092 -3.08427 0.05338 0.01754 -3.12799 -3.11580 -0.02397 -0.01051 3.08132 3.11483 -0.04393 0.00909 3.13351 3.13172 0.00004 0.02398 -3.10770 0.00576 -3.14020 -3.13183 0.00540 0.00308 3.12997 -3.08880 0.03809 -0.00022 3.13753 -3.12450 0.01325 3.13678 -0.00043 -0.01477 3.13120 -0.29562 2.82437 2.82644 -0.33675 3.14005 0.00528 0.01892 -3.11585 -3.13563 -0.03401 -0.01610 3.08552 0.00598 3.14027 -3.12083 0.01346 -0.00740 3.14149 3.13804 0.00375 -0.00733 3.13640 3.12719 -0.01226 0.00174 3.13205 -3.10108 0.02922 -0.00726 -3.13874 3.13219 0.00071 0.01003 3.14153 -3.12023 0.01126 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 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-0.00004 -0.00006 0.00010 0.00008 -0.00001 0.00003 -0.00015 -0.00010 -0.00009 -0.00022 -0.00005 -0.00018 -0.00005 0.00001 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00007 0.00000 0.00005 0.00014 0.00019 0.00003 0.00006 -0.00003 0.00001 0.00003 0.00005 0.00003 0.00005 -0.00004 -0.00008 0.00003 -0.00002 0.00074 0.00069 0.00081 0.00077 -0.00019 -0.00006 -0.00015 -0.00002 0.00023 0.00038 0.00019 0.00033 0.00000 -0.00002 -0.00004 -0.00006 -0.00003 -0.00001 -0.00005 -0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00009 -0.00010 -0.00023 -0.00024 0.00010 0.00007 0.00010 0.00007 -0.00006 -0.00003 -0.00005 -0.00002 3.45032 2.40221 2.68395 2.63908 1.93391 2.71364 2.83003 2.67737 2.68584 2.69172 2.68724 2.65500 2.06710 2.66361 2.06200 2.67015 2.07229 2.66824 2.07113 2.65740 2.06659 2.85210 2.68184 2.68576 2.67205 2.07033 2.67302 2.07041 2.07004 2.66313 2.06878 2.66843 2.07349 2.67443 2.06988 2.67220 2.06998 2.07036 2.24748 2.00055 2.03490 2.13745 2.07333 2.07235 2.05879 2.13113 2.09261 2.11900 2.09802 2.06559 2.09738 2.08449 2.10083 2.10251 2.07461 2.10606 2.10784 2.08795 2.08633 2.10902 2.08001 2.09402 2.07741 2.08511 2.12062 2.07949 2.09755 2.10613 2.15430 2.11779 2.01091 2.03808 2.16648 2.07842 2.09887 2.08729 2.09693 2.09931 2.08894 2.09494 2.08567 2.09869 2.09880 2.10428 2.05869 2.12019 2.09938 2.11834 2.06480 2.09598 2.09195 2.09525 2.09824 2.08940 2.09549 2.08990 2.09794 2.09530 3.10284 -0.07775 -0.01339 3.08921 -0.06509 3.09642 3.05072 -0.07096 -0.05877 3.12093 3.07173 -0.03176 -0.95120 2.22733 2.20148 -0.90317 0.02315 3.13125 -3.12912 -0.02102 -3.08436 0.05316 0.01750 -3.12816 -3.11585 -0.02397 -0.01054 3.08135 3.11485 -0.04391 0.00908 3.13350 3.13176 0.00001 0.02397 -3.10777 0.00576 -3.14015 -3.13169 0.00559 0.00311 3.13003 -3.08883 0.03810 -0.00019 3.13758 -3.12447 0.01330 3.13674 -0.00051 -0.01474 3.13119 -0.29489 2.82506 2.82725 -0.33599 3.13987 0.00522 0.01878 -3.11587 -3.13540 -0.03363 -0.01592 3.08585 0.00598 3.14025 -3.12087 0.01340 -0.00743 3.14148 3.13799 0.00372 -0.00733 3.13640 3.12707 -0.01238 0.00166 3.13195 -3.10132 0.02898 -0.00716 -3.13867 3.13229 0.00078 0.00998 3.14150 -3.12028 0.01125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.006660 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.167677e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 11 13 5 13 25 5 6 7 8 9 10 11 23 12 24 15 26 16 27 12 28 14 18 19 17 29 17 30 31 20 32 21 33 22 34 22 35 36 1.8258 1.2712 1.4203 1.3966 1.0234 1.436 1.4976 1.4168 1.4213 1.4244 1.422 1.405 1.0939 1.4095 1.0912 1.413 1.0966 1.412 1.096 1.4062 1.0936 1.5092 1.4192 1.4212 1.414 1.0956 1.4145 1.0956 1.0954 1.4093 1.0948 1.4121 1.0972 1.4152 1.0953 1.4141 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 13 5 5 6 3 3 4 4 4 9 4 4 11 5 5 12 6 6 15 6 6 16 1 1 7 8 8 11 2 2 3 13 13 18 9 9 17 10 10 17 15 15 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 25 25 6 7 7 4 8 8 9 10 10 11 23 23 12 24 24 15 26 26 16 27 27 7 12 12 11 28 28 3 14 14 18 19 19 17 29 29 17 30 30 16 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 128.7689 114.6179 116.5979 122.467 118.794 118.7362 117.9599 122.1037 119.8986 121.4074 120.2063 118.3535 120.1667 119.4345 120.3707 120.4648 118.8655 120.6694 120.7684 119.631 119.5396 120.8356 119.1761 119.981 119.0255 119.4645 121.5076 119.1437 120.185 120.6708 123.4272 121.346 115.2167 116.7781 124.1259 119.0847 120.2554 119.5942 120.145 120.2808 119.6889 120.0299 119.5026 120.2452 120.2509 120.5652 117.9527 121.4809 120.286 121.3655 118.3102 120.0915 119.8604 120.048 120.2194 119.7153 120.0621 119.7434 120.203 120.0511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 13 13 25 25 5 5 25 25 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 10 10 4 4 9 9 4 4 23 23 5 5 24 24 6 6 26 26 6 6 27 27 1 1 7 7 2 2 3 3 13 13 19 19 13 13 18 18 9 9 29 29 10 10 30 30 14 14 32 32 14 14 33 33 18 18 34 34 19 19 35 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 8 4 8 2 14 2 14 3 8 3 8 9 10 9 10 11 23 11 23 12 24 12 24 15 26 15 26 16 27 16 27 1 12 1 12 11 28 11 28 17 29 17 29 17 30 17 30 8 28 8 28 18 19 18 19 20 32 20 32 21 33 21 33 16 31 16 31 15 31 15 31 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 177.7167 -4.52 -0.7914 176.9719 -3.7191 177.426 174.7641 -4.0908 -3.3804 178.8052 175.9916 -1.8228 -54.4977 127.6202 126.13 -51.7522 1.3273 179.4058 -179.2769 -1.1984 -176.7159 3.0586 1.0051 -179.2205 -178.5224 -1.3735 -0.6022 176.5467 178.4667 -2.5172 0.5206 179.5368 179.4341 0.0022 1.3738 -178.0581 0.3298 -179.9202 -179.4406 0.3095 0.1764 179.3341 -176.9751 2.1826 -0.0126 179.7673 -179.0209 0.759 179.7241 -0.0247 -0.8464 179.4048 -16.9379 161.8244 161.9432 -19.2946 179.9118 0.3026 1.0842 -178.525 -179.6583 -1.9484 -0.9227 176.7872 0.3426 179.9243 -178.8105 0.7712 -0.4242 179.9941 179.7966 0.2149 -0.4202 179.7024 179.1751 -0.7023 0.0999 179.4532 -177.679 1.6743 -0.416 -179.8366 179.4612 0.0405 0.5749 179.9964 -178.7761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6623999999998 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.781725 0.000000 5.936705 2.310899 0.000000 3.994724 4.325405 2.444905 0.000000 4.509026 2.921520 1.428168 1.420453 0.000000 5.167119 5.121552 2.875253 1.480586 2.534269 0.000000 2.693820 5.281814 3.727004 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-126.7836 2.9142 3.2665 -4.1032 -3.7598 -0.9720 4.7318 2.9142 3.2665 -4.1032 241.8538 92.4707 17.9234 16.5375 54.1193 18.2593 46.2399 30.3171 5.8647 -13.3878 -7618.9362 -3189.9191 -542.4308 -300.2659 109.1964 -219.7866 -42.2089 15.0996 -48.0067 -1968.1969 -1368.5393 -626.3111 -97.2101 28.9485 -130.2874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6623999999998 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.993427 0.000000 6.059086 2.349942 0.000000 4.120322 4.401485 2.447855 0.000000 4.640766 2.987405 1.420339 1.435996 0.000000 5.291453 5.201652 2.906831 1.497617 2.571741 0.000000 2.792266 5.372585 3.738429 1.416802 2.455466 2.508074 0.000000 4.111098 2.885191 2.486580 2.473219 1.421279 3.862731 2.827166 0.000000 6.379184 5.301186 3.082439 2.548531 3.209313 1.424384 3.651681 4.555535 0.000000 5.657912 6.330502 4.030219 2.531381 3.701301 1.422016 3.088665 4.898209 2.444352 0.000000 1.825810 5.292971 4.233639 2.445774 2.814968 3.804147 1.404960 2.427921 4.860151 4.439220 0.000000 2.799441 4.233965 3.768131 2.851955 2.457275 4.348943 2.452837 1.409524 5.241681 5.202720 1.406223 0.000000 7.042661 1.271188 1.396560 3.790000 2.540061 4.284626 4.987633 3.053686 4.275792 5.374715 5.241611 4.460850 0.000000 8.442653 2.426881 2.454412 4.867119 3.832818 4.961969 6.190224 4.540229 4.668615 5.917981 6.623471 5.939252 1.509234 0.000000 7.553918 6.465035 4.261496 3.844695 4.565935 2.466699 4.843574 5.941960 1.412987 2.822831 6.140977 6.618666 5.336633 5.402139 0.000000 6.954289 7.332427 4.989855 3.832452 4.923526 2.464575 4.433407 6.207793 2.822535 1.411968 5.812397 6.586859 6.251618 6.512449 2.443366 0.000000 7.810568 7.394769 5.089357 4.351399 5.279880 2.854103 5.166488 6.653945 2.451368 2.451244 6.548466 7.200978 6.238662 6.285915 1.413978 1.414494 0.000000 9.520526 2.836865 3.711204 6.148259 5.004587 6.316936 7.425920 5.477608 5.917118 7.322030 7.725151 6.884003 2.494369 1.419187 6.602167 7.886097 7.562924 0.000000 8.904818 3.714569 2.931487 5.021744 4.322196 4.718929 6.412732 5.318675 4.345108 5.427280 7.093516 6.647337 2.589294 1.421241 4.753793 5.760273 5.454724 2.448461 0.000000 10.840314 4.240008 4.892453 7.291276 6.257114 7.252304 8.626325 6.839890 6.714189 8.150458 9.029427 8.249253 3.806113 2.456460 7.156473 8.518850 8.059948 1.409262 2.826931 0.000000 10.306343 4.871562 4.332723 6.372881 5.728144 5.915720 7.773986 6.715089 5.383694 6.504539 8.497786 8.054848 3.869780 2.457243 5.501141 6.602893 6.128373 2.823383 1.412060 2.447071 0.000000 11.198403 5.086280 5.145515 7.390641 6.564225 7.083613 8.782140 7.375579 6.487156 7.798487 9.374485 8.768178 4.347663 2.840536 6.674815 7.955928 7.426032 2.447217 2.450194 1.415237 1.414062 0.000000 2.917983 6.412956 4.617994 2.174174 3.448220 2.698662 1.093850 3.920786 3.842397 2.886437 2.173575 3.441136 5.935618 7.038486 4.816215 4.093039 4.925577 8.320353 7.106666 9.459884 8.415202 9.505198 0.000000 4.977939 2.147915 2.714803 3.455124 2.169798 4.737671 3.918240 1.091163 5.270919 5.809704 3.423757 2.178630 2.740354 4.233124 6.633831 7.068822 7.428193 4.942758 5.238189 6.340852 6.575046 7.048320 5.011874 0.000000 6.529336 3.228714 1.023383 2.542530 2.067769 2.423640 3.951028 3.364891 2.379431 3.458082 4.734175 4.523083 2.068208 2.539279 3.382327 4.211420 4.184255 3.908292 2.505674 4.878939 3.850273 4.858892 4.649910 3.719614 0.000000 6.469948 4.776878 2.840076 2.766279 3.055129 2.185387 3.889539 4.278747 1.096598 3.440285 4.892672 5.066026 3.854819 4.304781 2.174149 3.918176 3.440529 5.411291 4.251150 6.270001 5.304654 6.225461 4.260924 4.869369 2.345095 0.000000 5.162737 6.605914 4.444279 2.731132 3.899387 2.177810 2.909235 4.887355 3.437644 1.095989 4.129120 4.988242 5.768531 6.441476 3.918766 2.177489 3.443335 7.854232 6.025912 8.746236 7.152227 8.442846 2.627823 5.834500 4.051029 4.347095 0.000000 2.934824 4.662006 4.657430 3.945499 3.448584 5.442330 3.442919 2.175487 6.310505 6.270005 2.177683 1.093587 5.136469 6.640395 7.696572 7.662387 8.293801 7.446616 7.472998 8.840792 8.864853 9.477556 4.342513 2.515971 5.492675 6.071698 5.991217 0.000000 8.422071 6.838932 4.817486 4.720457 5.280863 3.454572 5.751364 6.628807 2.173889 3.918291 6.992380 7.383095 5.713506 5.593002 1.095567 3.438728 2.180710 6.638880 4.932644 7.051610 5.479027 6.533338 5.759236 7.227851 3.944231 2.494952 5.014256 8.435624 0.000000 7.453725 8.245367 5.928466 4.704250 5.823391 3.452852 5.134025 7.048684 3.918132 2.174030 6.477951 7.334514 7.171351 7.395988 3.437982 1.095609 2.179973 8.776644 6.559610 9.356512 7.319899 8.708864 4.666580 7.926043 5.167620 5.013696 2.502326 8.382427 4.347301 0.000000 8.831604 8.343518 6.076790 5.446782 6.353357 3.949520 6.232867 7.737465 3.444579 3.444288 7.623136 8.295976 7.151332 7.039683 2.181659 2.182184 1.095417 8.256252 6.079070 8.604651 6.547402 7.834714 5.924762 8.489321 5.128423 4.344783 4.348547 9.388631 2.515958 2.514654 0.000000 9.399161 2.469621 3.989883 6.377553 5.103161 6.767864 7.548177 5.303411 6.437305 7.869701 7.659384 6.670851 2.639860 2.160812 7.271592 8.565516 8.299013 1.094752 3.429342 2.189940 3.917748 3.449088 8.512374 4.598801 4.421593 5.818994 8.345073 7.095654 7.329093 9.489088 9.058632 0.000000 8.324018 4.085189 2.674589 4.358519 3.915307 3.883646 5.735599 5.074006 3.652780 4.428136 6.552740 6.295427 2.856427 2.201639 4.011029 4.728766 4.539073 3.454055 1.097237 3.923181 2.160417 3.431676 6.331994 5.205317 1.990460 3.811615 5.018098 7.205903 4.371424 5.491470 5.200853 4.347760 0.000000 11.686964 4.885970 5.845300 8.263024 7.166922 8.285229 9.570487 7.630345 7.716358 9.222442 9.894242 9.031213 4.667466 3.446702 8.162324 9.598989 9.106270 2.173218 3.922258 1.095335 3.440627 2.180610 10.434587 7.030019 5.906644 7.200993 9.816055 9.542751 7.993383 10.445051 9.629975 2.526391 5.018403 0.000000 10.794455 5.838140 4.999740 6.782019 6.332776 6.115760 8.171303 7.430190 5.567459 6.497257 9.018865 8.713250 4.759123 3.447415 5.427946 6.379229 5.855450 3.918670 2.174212 3.440893 1.095383 2.179743 8.701903 7.401260 4.352809 5.662557 7.164265 9.581287 5.382210 6.984050 6.117031 5.012921 2.475593 4.347669 0.000000 12.271376 6.155664 6.218839 8.417671 7.638778 8.020997 9.818252 8.470045 7.362665 8.663977 10.448108 9.860992 5.443043 3.936119 7.401297 8.697608 8.091430 3.440509 3.442298 2.182479 2.179791 1.095584 10.506665 8.138959 5.876628 7.131602 9.331200 10.572358 7.167969 9.396490 8.380756 4.359017 4.330858 2.514849 2.511441 0.000000 0.3630161 0.1547696 0.1122675 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 243 243 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69138 LenC2= 11622 LenP2D= 36909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.81D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1320.88417063048 -1320.88968960470 -0.005518974225 -1321.09771800072 -0.208028396018 -1321.11866561680 -0.020947616078 -1321.23259835078 -0.113932733984 -1321.23485246231 -0.002254111525 -1321.23605655357 -0.001204091257 -1321.23622831009 -0.000171756518 -1321.23623887831 -0.000010568222 -1321.23631228752 -0.000073409212 -1321.23631247904 -0.000000191517 -1321.23631255016 -0.000000071122 -1321.23631294858 -0.000000398426 -1321.23631297615 -0.000000027572 -1321.23631297801 -0.000000001854 -1321.23631297814 -0.000000000132 -1321.23631297816 -0.000000000023 -1321.23631297816 0.000000000008 -1321.23631298 18 1.316599965260e+03 -6.517771325836e+03 2.169200605582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.39204300e-01 1.86605002e+00 1.02551705e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046110242 -0.011839718 -0.000026611 0.001413762 -0.074894993 0.000521104 -0.002016850 -0.000838148 -0.002063738 0.001183373 -0.000873962 0.000172125 0.012325453 0.005129675 0.000257647 0.000592536 -0.008373216 -0.000874151 -0.001922920 0.002851801 -0.000493305 0.010789238 -0.014251350 -0.001162625 0.001764391 -0.002540360 0.006461286 -0.001595515 -0.000661361 -0.006843550 0.022393393 0.003988948 -0.000142542 -0.002336870 -0.004252818 -0.000129946 -0.007226744 0.073328213 0.001038677 -0.009605382 -0.005340021 0.001547488 0.002754021 0.005336145 0.010080450 -0.000398640 0.007065360 -0.009056464 0.002573669 0.010518714 0.000690831 0.001537774 -0.006611183 0.006286501 -0.005511651 0.004052303 -0.005143677 0.006001515 -0.002931097 0.008240559 0.003163087 0.006909649 -0.007703640 0.009992465 0.006117960 -0.000844813 -0.000777875 0.001100770 0.000170523 -0.003493449 0.005379227 0.000424798 0.001000047 -0.003302171 0.000258055 -0.000107847 -0.002781636 0.003004578 -0.000937714 -0.002318852 -0.003278690 -0.000820366 -0.001630213 -0.000103543 0.001050144 0.001896346 0.003838025 -0.000034959 0.002700649 -0.003615187 0.001190247 0.004614029 0.000283447 -0.001270058 -0.001891435 0.001292888 -0.002865573 0.000442640 -0.002851750 0.002666684 -0.000485693 0.003046012 0.001161436 0.002531228 -0.003205097 0.003479420 0.001854568 -0.000075663 0.074894993 0.012098959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1321.25526125446 -1321.25541696850 -0.000155714039 -1321.25541730961 -0.000000341110 -1321.25539947098 0.000017838622 -1321.25539851736 0.000000953625 -1321.25539999749 -0.000001480132 -1321.25539998608 0.000000011411 -1321.25540011380 -0.000000127720 -1321.25540011643 -0.000000002626 -1321.25540011656 -0.000000000129 -1321.25540011658 -0.000000000028 -1321.25540012 11 1.315535620564e+03 -6.480775512364e+03 2.151191154820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700982 -18.744103 -14.049353 -10.014950 -9.967898 -9.966023 -9.939229 -9.936827 -9.933031 -9.928128 -9.926439 -9.926131 -9.925523 -9.925055 -9.924476 -9.924032 -9.923447 -9.923112 -9.921378 -9.920056 -9.917407 -9.912520 -9.179988 -7.005723 -6.992015 -6.991722 -0.957971 -0.874309 -0.811312 -0.796527 -0.792191 -0.761093 -0.720452 -0.706931 -0.693941 -0.690442 -0.676782 -0.668095 -0.601053 -0.589484 -0.569975 -0.562805 -0.554138 -0.538212 -0.526386 -0.506808 -0.485044 -0.474321 -0.445830 -0.438036 -0.427297 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5.076210 16.519124 16.515281 16.580490 34.866155 57.410389 57.409438 57.404657 57.408708 57.411798 57.406399 57.406117 57.405225 57.401020 57.402123 57.395593 57.396067 57.396517 57.397975 57.398605 57.396192 57.381653 57.381114 57.383018 80.071796 105.844146 561.934084 1.315535620564D+03 PT5919.200S 2017-12-21T10:19:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.019361 -0.203406 -0.476435 0.167838 0.301730 0.216760 -0.344603 -0.324776 -0.380834 -0.377770 -0.170191 -0.232684 0.090914 0.263913 -0.219785 -0.223598 -0.240740 -0.387468 -0.401407 -0.222173 -0.219623 -0.230503 0.273498 0.312514 0.344599 0.260212 0.258036 0.255840 0.236127 0.235308 0.236278 0.258060 0.256126 0.236362 0.235315 0.235929 0.00000 -9.96602 -9.93923 -9.93683 -9.93303 -9.92813 -9.92644 -9.92613 -9.92552 -9.92506 -9.92448 -9.92403 -9.92345 -9.92311 -9.92138 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70098 -18.74410 -14.04935 -10.01495 -9.96790 -9.96602 -9.93923 -9.93683 -9.93303 -9.92813 -9.92644 -9.92613 -9.92552 -9.92506 -9.92448 -9.92403 -9.92345 -9.92311 -9.92138 -9.92006 -9.91741 -9.91252 -9.17999 -7.00572 -6.99202 -6.99172 -0.95797 -0.87431 -0.81131 -0.79653 -0.79219 -0.76109 -0.72045 -0.70693 -0.69394 -0.69044 -0.67678 -0.66810 -0.60105 -0.58948 -0.56997 -0.56281 -0.55414 -0.53821 -0.52639 -0.50681 -0.48504 -0.47432 -0.44583 -0.43804 -0.42730 -0.42103 -0.41586 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97460 1.01030 1.08750 0.92856 1.78318 1.80199 1.80239 0.22886 0.22737 0.22793 0.67381 0.91372 0.91232 0.59651 0.94630 0.98148 1.13251 0.85919 0.97120 0.86755 1.32420 1.02986 1.02514 0.44985 0.22222 0.38564 1.15911 0.83109 0.81940 0.76796 0.96594 1.00775 1.15322 0.12535 0.18074 0.46662 1.17430 0.81382 0.74601 0.47137 0.91254 0.89379 0.80708 -0.10162 -0.14043 0.24909 1.17436 0.81393 0.75890 0.36811 0.81568 0.94405 0.81463 -0.08257 -0.12284 0.20781 1.17436 0.81385 0.74958 0.47377 0.81965 0.89865 0.88009 0.14470 -0.11116 -0.11057 1.17435 0.81395 0.74954 0.55307 0.92508 0.92127 0.77921 0.11931 0.07199 0.23330 1.17435 0.81402 0.75244 0.55792 0.94139 0.92277 0.76126 0.06566 0.11375 0.23518 1.17438 0.81399 0.74924 0.56603 0.80837 0.92199 0.88311 0.22307 0.09717 0.18649 1.17440 0.81399 0.75261 0.56355 0.80970 0.91442 0.88270 0.22976 0.06206 0.18971 1.17448 0.81396 0.74572 0.66617 0.75891 0.94328 0.83693 -0.04516 -0.01503 0.25282 1.17438 0.81405 0.75227 0.54783 0.90795 0.94214 0.76673 -0.02182 0.11667 0.22814 1.17451 0.81399 0.78831 0.25216 0.88688 0.85840 0.74725 0.11324 0.06005 0.17679 1.17436 0.81389 0.75238 0.48331 0.89918 0.89166 0.81196 -0.05830 -0.14235 0.13715 1.17442 0.81414 0.75575 0.52803 0.80600 0.91060 0.88535 0.21515 0.00468 0.12999 1.17442 0.81413 0.75587 0.53109 0.80121 0.91808 0.88265 0.17286 0.05114 0.12347 1.17442 0.81416 0.75575 0.53901 0.80025 0.93542 0.86519 0.17225 0.14499 0.03794 1.17440 0.81401 0.75550 0.56217 0.90622 0.92643 0.77228 0.02556 0.18735 0.21428 1.17438 0.81401 0.75107 0.56586 0.92767 0.88719 0.79654 0.13024 0.07814 0.21515 1.17441 0.81414 0.75583 0.52984 0.92958 0.89259 0.78319 0.09869 0.03306 0.21386 1.17441 0.81413 0.75533 0.52464 0.90522 0.90999 0.78964 -0.01944 0.17264 0.21657 1.17444 0.81415 0.75871 0.52690 0.93081 0.89163 0.77325 0.12729 0.04337 0.18737 0.51150 0.21475 0.50279 0.18035 0.49192 0.17150 0.51470 0.20709 0.51460 0.23073 0.51118 0.23177 0.51519 0.24990 0.51526 0.25230 0.51520 0.24901 0.50955 0.21391 0.51703 0.26481 0.51527 0.25058 0.51548 0.25272 0.51525 0.25061 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.064691 -0.267361 -0.477188 0.174039 0.307929 0.267091 -0.341060 -0.338734 -0.423834 -0.392915 -0.132069 -0.228338 0.128421 0.236756 -0.224105 -0.224918 -0.239374 -0.338200 -0.340246 -0.225197 -0.243141 -0.227924 0.273750 0.316857 0.336581 0.278209 0.254672 0.257055 0.234919 0.232440 0.235791 0.276540 0.218160 0.234149 0.231799 0.234138 0.00000 1.03823669e+00 1.99946811e+00 -1.12956734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6389 5.0821 -0.2871 5.7336 -132.4864 -128.5238 -134.6515 -0.2289 4.3578 -3.5041 -0.5992 3.3634 -2.7643 -0.2289 4.3578 -3.5041 278.0058 100.3426 17.9361 28.8620 49.9250 11.1648 29.8386 27.0210 -2.1573 2.7716 -7835.4709 -3353.4171 -399.2062 -435.0721 -134.1761 -217.8655 22.4400 -223.0206 50.9224 -1973.7782 -1480.7942 -659.8878 -91.1089 -34.8472 -125.4940 0 -1321.2554001 8.497E-9 1.283E-5 -0.445461,2.5006355,-2.0551744,-0.1701926,3.2399211,-2.6051843 C01 [X(C19H14Cl1N1O1)] 1.0382367 1.9994681 -0.1129567 @ -0.000016223 -0.000003265 0.000002163 0.000023919 -0.000022706 0.000000950 -0.000045268 -0.000007968 0.000015857 0.000007698 0.000031297 0.000002782 0.000032503 0.000011914 -0.000006185 -0.000005678 -0.000052821 -0.000003085 0.000020516 -0.000021042 0.000003955 -0.000000501 -0.000010049 0.000010323 -0.000001545 0.000021017 -0.000002462 0.000005777 0.000013481 0.000006914 -0.000019723 0.000001849 0.000002838 0.000015307 0.000011251 0.000000545 -0.000036203 0.000024090 -0.000007501 0.000032467 0.000000678 0.000003123 -0.000003840 -0.000009733 0.000000562 -0.000003319 -0.000005532 -0.000006800 0.000004552 0.000015300 -0.000002649 -0.000034866 0.000006469 0.000000985 -0.000013066 -0.000011783 -0.000006518 0.000008310 -0.000006759 -0.000001336 0.000006879 0.000005291 -0.000003110 0.000002887 0.000007896 -0.000005337 -0.000005086 0.000004272 0.000002147 -0.000002566 -0.000000726 -0.000001676 0.000017051 -0.000002516 0.000002298 0.000005260 -0.000001356 0.000002586 -0.000004362 -0.000001907 -0.000004806 0.000005208 -0.000006491 0.000008100 0.000003418 -0.000000683 -0.000000524 -0.000005734 -0.000003219 -0.000002347 -0.000001287 0.000000294 -0.000001766 0.000009343 -0.000000830 -0.000002129 -0.000000710 0.000011682 0.000002987 -0.000000318 0.000002038 0.000001483 -0.000002656 0.000000175 -0.000007536 0.000001855 0.000000395 -0.000004829 293.6623999999998 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000231528 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6623999999998 0 1 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29092.inp" -scrdir="/scratch/" chk=000231528-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000050 0.078107 0.022732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.046884e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1692.7933803166 256 596 256 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6623999999998 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.993427 0.000000 6.059086 2.349942 0.000000 4.120322 4.401484 2.447855 0.000000 4.640766 2.987405 1.420339 1.435995 0.000000 5.291454 5.201651 2.906830 1.497617 2.571740 0.000000 2.792266 5.372585 3.738429 1.416802 2.455466 2.508074 0.000000 4.111098 2.885190 2.486581 2.473219 1.421279 3.862730 2.827166 0.000000 6.379184 5.301186 3.082439 2.548531 3.209313 1.424383 3.651681 4.555535 0.000000 5.657913 6.330502 4.030219 2.531381 3.701301 1.422016 3.088665 4.898210 2.444352 0.000000 1.825811 5.292970 4.233639 2.445774 2.814968 3.804147 1.404960 2.427921 4.860152 4.439221 0.000000 2.799440 4.233965 3.768132 2.851955 2.457275 4.348942 2.452837 1.409524 5.241681 5.202720 1.406223 0.000000 7.042660 1.271188 1.396560 3.789999 2.540061 4.284625 4.987633 3.053686 4.275792 5.374714 5.241611 4.460850 0.000000 8.442653 2.426881 2.454412 4.867119 3.832818 4.961969 6.190224 4.540229 4.668615 5.917981 6.623471 5.939252 1.509234 0.000000 7.553919 6.465035 4.261496 3.844695 4.565935 2.466699 4.843574 5.941960 1.412987 2.822830 6.140977 6.618666 5.336632 5.402138 0.000000 6.954289 7.332427 4.989855 3.832452 4.923526 2.464575 4.433407 6.207793 2.822535 1.411968 5.812397 6.586859 6.251618 6.512449 2.443367 0.000000 7.810568 7.394769 5.089357 4.351399 5.279880 2.854103 5.166488 6.653945 2.451368 2.451243 6.548466 7.200978 6.238661 6.285915 1.413978 1.414495 0.000000 9.520525 2.836865 3.711204 6.148258 5.004587 6.316935 7.425919 5.477608 5.917118 7.322029 7.725151 6.884003 2.494369 1.419187 6.602166 7.886097 7.562923 0.000000 8.904818 3.714569 2.931487 5.021744 4.322196 4.718929 6.412732 5.318675 4.345108 5.427280 7.093516 6.647338 2.589294 1.421241 4.753793 5.760273 5.454723 2.448461 0.000000 10.840314 4.240008 4.892453 7.291275 6.257115 7.252303 8.626325 6.839890 6.714190 8.150457 9.029427 8.249254 3.806114 2.456460 7.156473 8.518850 8.059948 1.409263 2.826932 0.000000 10.306343 4.871562 4.332723 6.372881 5.728145 5.915720 7.773986 6.715089 5.383694 6.504539 8.497786 8.054848 3.869780 2.457243 5.501141 6.602894 6.128373 2.823382 1.412061 2.447071 0.000000 11.198402 5.086279 5.145514 7.390640 6.564224 7.083612 8.782140 7.375579 6.487156 7.798487 9.374485 8.768178 4.347663 2.840535 6.674814 7.955927 7.426031 2.447217 2.450194 1.415237 1.414061 0.000000 2.917983 6.412956 4.617994 2.174175 3.448220 2.698662 1.093850 3.920786 3.842397 2.886438 2.173574 3.441135 5.935618 7.038485 4.816216 4.093039 4.925578 8.320353 7.106666 9.459884 8.415202 9.505198 0.000000 4.977939 2.147915 2.714803 3.455123 2.169798 4.737670 3.918240 1.091162 5.270919 5.809704 3.423756 2.178630 2.740354 4.233124 6.633831 7.068821 7.428192 4.942758 5.238189 6.340852 6.575046 7.048319 5.011873 0.000000 6.529336 3.228714 1.023382 2.542529 2.067769 2.423640 3.951029 3.364891 2.379432 3.458082 4.734175 4.523083 2.068207 2.539278 3.382328 4.211420 4.184255 3.908291 2.505674 4.878939 3.850274 4.858892 4.649910 3.719613 0.000000 6.469948 4.776877 2.840076 2.766278 3.055129 2.185387 3.889539 4.278747 1.096598 3.440284 4.892672 5.066026 3.854818 4.304780 2.174149 3.918176 3.440529 5.411290 4.251150 6.270001 5.304654 6.225460 4.260924 4.869368 2.345095 0.000000 5.162737 6.605914 4.444279 2.731132 3.899387 2.177810 2.909234 4.887355 3.437644 1.095989 4.129120 4.988242 5.768530 6.441476 3.918766 2.177488 3.443335 7.854232 6.025912 8.746236 7.152227 8.442845 2.627824 5.834500 4.051030 4.347094 0.000000 2.934824 4.662006 4.657430 3.945499 3.448583 5.442330 3.442919 2.175487 6.310505 6.270005 2.177682 1.093587 5.136468 6.640395 7.696572 7.662387 8.293801 7.446615 7.472998 8.840792 8.864853 9.477556 4.342512 2.515971 5.492675 6.071697 5.991217 0.000000 8.422071 6.838931 4.817485 4.720458 5.280863 3.454572 5.751364 6.628807 2.173889 3.918291 6.992380 7.383095 5.713506 5.593002 1.095568 3.438729 2.180710 6.638880 4.932644 7.051610 5.479028 6.533338 5.759236 7.227851 3.944231 2.494952 5.014256 8.435624 0.000000 7.453726 8.245366 5.928465 4.704250 5.823390 3.452853 5.134025 7.048684 3.918132 2.174030 6.477951 7.334514 7.171351 7.395988 3.437982 1.095609 2.179974 8.776643 6.559609 9.356512 7.319899 8.708863 4.666580 7.926042 5.167620 5.013696 2.502325 8.382426 4.347301 0.000000 8.831604 8.343517 6.076790 5.446781 6.353357 3.949520 6.232867 7.737465 3.444579 3.444287 7.623137 8.295976 7.151331 7.039682 2.181658 2.182185 1.095417 8.256251 6.079070 8.604651 6.547402 7.834713 5.924762 8.489320 5.128424 4.344782 4.348547 9.388630 2.515958 2.514654 0.000000 9.399161 2.469621 3.989882 6.377552 5.103161 6.767863 7.548177 5.303411 6.437305 7.869701 7.659384 6.670851 2.639861 2.160812 7.271592 8.565516 8.299012 1.094753 3.429342 2.189941 3.917748 3.449089 8.512374 4.598801 4.421592 5.818994 8.345073 7.095653 7.329093 9.489088 9.058631 0.000000 8.324018 4.085188 2.674588 4.358519 3.915306 3.883646 5.735598 5.074005 3.652780 4.428136 6.552739 6.295427 2.856426 2.201638 4.011028 4.728766 4.539073 3.454054 1.097236 3.923181 2.160417 3.431675 6.331994 5.205316 1.990460 3.811614 5.018098 7.205903 4.371424 5.491470 5.200853 4.347759 0.000000 11.686964 4.885970 5.845300 8.263024 7.166922 8.285228 9.570487 7.630344 7.716358 9.222442 9.894242 9.031213 4.667466 3.446701 8.162323 9.598988 9.106269 2.173218 3.922258 1.095334 3.440627 2.180610 10.434587 7.030019 5.906644 7.200993 9.816054 9.542751 7.993383 10.445051 9.629974 2.526391 5.018402 0.000000 10.794455 5.838140 4.999740 6.782019 6.332775 6.115759 8.171303 7.430190 5.567459 6.497257 9.018865 8.713250 4.759122 3.447415 5.427946 6.379229 5.855450 3.918669 2.174211 3.440892 1.095383 2.179743 8.701903 7.401259 4.352809 5.662556 7.164265 9.581286 5.382210 6.984050 6.117031 5.012921 2.475594 4.347668 0.000000 12.271376 6.155664 6.218839 8.417670 7.638778 8.020997 9.818252 8.470046 7.362665 8.663977 10.448108 9.860992 5.443043 3.936119 7.401296 8.697608 8.091429 3.440510 3.442298 2.182479 2.179790 1.095584 10.506665 8.138960 5.876628 7.131602 9.331199 10.572358 7.167969 9.396490 8.380755 4.359018 4.330859 2.514849 2.511441 0.000000 C19H14ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6623999999998 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3630161 0.1547696 0.1122675 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69138 LenC2= 11622 LenP2D= 36909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.81D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1320.92048856936 -1320.84554362608 0.074944943279 -1321.09695807822 -0.251414452136 -1321.14371870018 -0.046760621967 -1321.25052013226 -0.106801432077 -1321.25370930957 -0.003189177312 -1321.25498774538 -0.001278435810 -1321.25519295738 -0.000205212001 -1321.25520912913 -0.000016171747 -1321.25530325216 -0.000094123027 -1321.25530296813 0.000000284027 -1321.25530353442 -0.000000566291 -1321.25530376257 -0.000000228147 -1321.25530379124 -0.000000028666 -1321.25530379455 -0.000000003313 -1321.25530379485 -0.000000000300 -1321.25530379497 -0.000000000123 -1321.25530379496 0.000000000013 -1321.25530379 18 1.315535979260e+03 -6.480776272121e+03 2.151191608749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587846. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 7.49D+02 1.60D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.70D+02 2.62D+00. 108 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 7.99D-01 1.29D-01. 108 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 7.93D-04 2.61D-03. 90 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.85D-07 2.41D-05. 15 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.03D-11 3.80D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 4.15D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 539 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.417 18.829 260.688 18.839 -16.708 115.453 581.517 32.446 535.933 57.621 -52.270 211.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3445.400S Wed Jan 3 10:01:39 2018 -100.70099 -18.74410 -14.04935 -10.01494 -9.96789 -9.96602 -9.93922 -9.93682 -9.93303 -9.92814 -9.92642 -9.92612 -9.92550 -9.92504 -9.92446 -9.92402 -9.92345 -9.92312 -9.92137 -9.92006 -9.91741 -9.91250 -9.18000 -7.00573 -6.99202 -6.99173 -0.95797 -0.87431 -0.81130 -0.79651 -0.79219 -0.76109 -0.72045 -0.70693 -0.69394 -0.69044 -0.67678 -0.66809 -0.60105 -0.58948 -0.56997 -0.56280 -0.55414 -0.53821 -0.52638 -0.50680 -0.48504 -0.47431 -0.44583 -0.43803 -0.42729 -0.42103 -0.41585 -0.41363 -0.40450 -0.39596 -0.39288 -0.39115 -0.38784 -0.38488 -0.36330 -0.35763 -0.34985 -0.34228 -0.33570 -0.33311 -0.32538 -0.31960 -0.31550 -0.31367 -0.30291 -0.26766 -0.26242 -0.25579 -0.24676 -0.24309 -0.23961 -0.22957 -0.21291 -0.19871 -0.08779 -0.07236 -0.05908 -0.05288 -0.04318 -0.03321 -0.01203 0.00741 0.05784 0.07351 0.08268 0.08926 0.09629 0.10142 0.10853 0.11708 0.11829 0.12616 0.12853 0.13067 0.13485 0.14276 0.14827 0.15973 0.16630 0.16857 0.17607 0.18913 0.19139 0.19573 0.19966 0.20194 0.21513 0.22604 0.23891 0.24603 0.25275 0.25613 0.25702 0.26692 0.26769 0.27346 0.27890 0.28742 0.28903 0.29261 0.30452 0.30880 0.31834 0.32262 0.32924 0.33698 0.34450 0.34740 0.34844 0.35316 0.35442 0.35983 0.36208 0.36680 0.36916 0.37450 0.37508 0.37770 0.38332 0.38602 0.39148 0.39601 0.40119 0.40604 0.41286 0.41736 0.41878 0.42656 0.43106 0.43516 0.44556 0.44717 0.45662 0.46378 0.47982 0.48433 0.49523 0.50415 0.51775 0.51974 0.52895 0.54512 0.56053 0.56637 0.58178 0.59447 0.59697 0.60242 0.60933 0.61825 0.62121 0.62277 0.63678 0.64075 0.65769 0.66452 0.68209 0.69474 0.70439 0.71513 0.72487 0.75808 0.76331 0.79206 0.79507 0.82064 0.84423 0.86155 0.88762 0.89508 0.90298 0.90706 0.91969 0.93696 0.94342 0.95711 0.96339 0.97494 0.98955 1.01231 1.01653 1.02420 1.03687 1.06382 1.09037 1.10773 1.11387 1.13972 1.15962 1.16523 1.18676 1.19509 1.21978 1.23355 1.25832 1.29470 1.29691 1.34166 1.38567 1.41778 1.46533 1.47937 1.49399 1.72324 5.87821 5.91013 5.91286 8.82063 22.24723 22.30749 22.41279 22.48799 22.52236 22.53629 22.54146 22.56635 22.58175 22.59800 22.64859 22.65601 22.65680 22.66469 22.67001 22.70744 22.75678 22.76282 22.77763 31.51440 41.55968 217.72388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.064702 -0.267470 -0.477472 0.174059 0.308399 0.267114 -0.341101 -0.338952 -0.423874 -0.392794 -0.132143 -0.228341 0.128741 0.236646 -0.224140 -0.224975 -0.239328 -0.338149 -0.340243 -0.225228 -0.243111 -0.227928 0.273775 0.316768 0.336608 0.278232 0.254632 0.257019 0.234919 0.232462 0.235760 0.276549 0.218153 0.234175 0.231794 0.234147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N C C C C C C C C C C C C C C C C C C C -0.064702 -0.267470 -0.140864 0.174059 0.308399 0.267114 -0.067326 -0.022184 -0.145642 -0.138162 -0.132143 0.028678 0.128741 0.236646 0.010779 0.007487 -0.003568 -0.061600 -0.122090 0.008947 -0.011317 0.006219 0.00000 1.27598913e+00 1.85841221e+00 -8.33662673e-02 3.35416848e+02 1.88287530e+01 2.60687652e+02 1.88392842e+01 -1.67081101e+01 1.15452851e+02 -8.0687 -4.5509 -0.0017 -0.0010 0.0014 2.2477 23.1637 32.2904 37.9290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0540 32.2821 37.9007 55.5127 67.0012 83.9428 96.0191 134.8213 148.1268 194.2775 222.8205 234.3912 266.6929 292.7516 324.0542 360.2136 379.8992 401.2940 405.5340 419.5216 430.5457 483.7527 497.5308 538.1799 572.1997 614.2527 614.5921 617.6437 632.7597 676.7640 680.1554 687.9790 703.9503 715.3345 738.7300 753.4851 775.1284 791.9533 831.1737 842.7082 852.6049 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